电子科技2026，Vol.39Issue(8)：9-15,7.DOI:10.16180/j.cnki.issn1007-7820.2026.08.002
密度泛函理论计算四氯乙烯的物理特性
Density Functional Theory Calculations of the Physical Properties of Tetrachloroethylene
摘要
Abstract
In view of the dissociation problem of tetrachloroethylene under an external electric field,the den-sity functional theory is adopted in this study to calculate the external electric field intensity at the M06-2X/DEF2TZVP level as 0.00～0.04 a.u.The physical properties of the ground state of tetrachloroethylene molecules.The results show that as the intensity of the external electric field increases,the bond length of 1C-4Cl within the molecule increases,the dipole moment increases,the total energy decreases,the energy gap decreases,the poten-tial barrier of the potential energy curve drops,and the infrared spectrum undergoes a redshift.Based on this,the time-dependent density functional theory is adopted to calculate the intensity of the external electric field at the CAM-B3LYP/DEF2TZVP level as 0.00～0.04 a.u.The relevant physical properties of tetrachloroethylene in the excited state.The results show that due to the excitation of an external electric field,the electron transition energies between two different energy levels are similar or overlap.As the intensity of the external electric field increases,the ultraviolet absorption spectrum of tetrachloroethylene undergoes a redshift,and the two peaks of the ultraviolet spectrum merge.关键词
密度泛函理论/外电场/红外光谱/紫外吸收光谱/偶极矩/能隙/解离/势能曲线Key words
density functional theory/external electric field/infrared spectra/ultraviolet absorption spectra/dipole moment/energy gap/dissociation/potential energy curve分类
信息技术与安全科学引用本文复制引用
王艳杰,吴华,郝敏如,王彩玲,温芝璠,张晨翔,史喆..密度泛函理论计算四氯乙烯的物理特性[J].电子科技,2026,39(8):9-15,7.基金项目
国家自然科学基金(12105220) （12105220）
陕西省自然科学基金(2023YBSF437,2023JCYB028) （2023YBSF437,2023JCYB028）
陕西省高校科协青年人才托举计划(20200509) （20200509）
西安石油大学研究生创新与实践能力培养计划(YCS23113094,YCS23113096,YCS23113099)National Natural Science Foundation of China(12105220) （YCS23113094,YCS23113096,YCS23113099）
Natural Science Foundation of Shaanxi(2023YBSF437,2023JCYB028) （2023YBSF437,2023JCYB028）
Shaanxi University Science and Technology Association Youth Talent Lifting Program(20200509) （20200509）
Xi'an Shiyou University Graduate Student Innova-tion and Practical Ability Training Program(YCS23113094,YCS23113096,YCS23113099) （YCS23113094,YCS23113096,YCS23113099）
